CID 5495852

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-n-tert-butyl-4-[[5-(2-pyridyl)oxazol-2-yl]methyl]piperazine-2-carboxamide

Structural Information

Molecular Formula
C39H48N6O5
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=NC=C(O5)C6=CC=CC=N6
InChI
InChI=1S/C39H48N6O5/c1-39(2,3)43-38(49)32-24-44(25-35-41-22-34(50-35)31-15-9-10-16-40-31)17-18-45(32)23-29(46)20-28(19-26-11-5-4-6-12-26)37(48)42-36-30-14-8-7-13-27(30)21-33(36)47/h4-16,22,28-29,32-33,36,46-47H,17-21,23-25H2,1-3H3,(H,42,48)(H,43,49)/t28-,29+,32+,33-,36+/m1/s1
InChIKey
VMEISQCBNMIYDE-BYZLVOJRSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(5-pyridin-2-yl-1,3-oxazol-2-yl)methyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

680.3686 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.37588 252.8
[M+Na]+ 703.35782 248.3
[M-H]- 679.36132 261.2
[M+NH4]+ 698.40242 246.0
[M+K]+ 719.33176 245.1
[M+H-H2O]+ 663.36586 240.8
[M+HCOO]- 725.36680 256.4
[M+CH3COO]- 739.38245 275.3
[M+Na-2H]- 701.34327 245.9
[M]+ 680.36805 249.5
[M]- 680.36915 249.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.